CID 22052

5804-62-6

Structural Information

Molecular Formula

C₁₅H₂₅NO₂

SMILES

CCCCCCCCOC1=C(C=C(C=C1)N)CO

InChI

InChI=1S/C15H25NO2/c1-2-3-4-5-6-7-10-18-15-9-8-14(16)11-13(15)12-17/h8-9,11,17H,2-7,10,12,16H2,1H3

InChIKey

OBBIUTKBYBFQRJ-UHFFFAOYSA-N

Compound name

(5-amino-2-octoxyphenyl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.18852 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	252.19580	162.1
[M+Na]+	274.17774	167.4
[M-H]-	250.18124	163.2
[M+NH4]+	269.22234	178.5
[M+K]+	290.15168	163.8
[M+H-H2O]+	234.18578	155.2
[M+HCOO]-	296.18672	184.0
[M+CH3COO]-	310.20237	197.4
[M+Na-2H]-	272.16319	164.4
[M]+	251.18797	164.2
[M]-	251.18907	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe